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PUBCHEM-ZINC05906217

 MMsINC code: MMs03438612
Type: Neutral
Formula: C19H19Cl3N2O2
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC(=O)N\N=C(/CC(C)C)\c1ccccc1
InChI:   InChI=1/C19H19Cl3N2O2/c1-12(2)8-17(13-6-4-3-5-7-13)23-24-19(25)11-26-18-10-15(21)14(20)9-16(18)22/h3-7,9-10,12H,8,11H2,1-2H3,(H,24,25)/b23-17-

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Potential Energy
Epot(MMFF94)=120.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.732 g/mol  logS: -7.35621  SlogP: 5.5922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354807  Sterimol/B1: 3.22207  Sterimol/B2: 3.22531  Sterimol/B3: 3.63043
  Sterimol/B4: 8.37775  Sterimol/L: 18.8479 
 
 Surface and Volume Properties
  Accessible surface: 670.212  Positive charged surface: 303.86  Negative charged surface: 366.352  Volume: 366.375
  Hydrophobic surface: 577.128  Hydrophilic surface: 93.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.